Information card for entry 1559328

Structure parameters

• Common name: (BDI)Nb(NAr)(N(tBu)C(CPh2)O)
• Chemical name: (N-tert-butylamino-2,2-diphenylethenolato-N,O)-(2,6-diisopropylphenyl)imino-(tert-butyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V)
• Formula: C51 H69 N4 Nb O
• Calculated formula: C51 H69 N4 Nb O
• SMILES: [Nb]123(OC3(N1C(C)(C)C)=C(c1ccccc1)c1ccccc1)([N](=C(C=C(N2c1c(cccc1C(C)C)C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)=NC(C)(C)C
• Title of publication: 1,2-Addition and cycloaddition reactions of niobium bis(imido) and oxo imido complexes
• Authors of publication: Fostvedt, Jade I.; Grant, Lauren N.; Kriegel, Benjamin M.; Obenhuber, Andreas H.; Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 24.1485 ± 0.0011 Å
• b: 15.8759 ± 0.0007 Å
• c: 24.2007 ± 0.0011 Å
• α: 90°
• β: 101.813 ± 0.002°
• γ: 90°
• Cell volume: 9081.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No